| SpectraBase Compound ID | 69GuEqXVJZL |
|---|---|
| InChI | InChI=1S/C26H40O5/c1-9-17(3)24(29)31-20-15-26(7)19(12-10-16(2)14-22(27)30-8)18(4)11-13-21(26)25(5,6)23(20)28/h9,11,14,19-21,23,28H,10,12-13,15H2,1-8H3/b16-14-,17-9-/t19-,20+,21-,23+,26+/m0/s1 |
| InChIKey | JHAIDGQCKTVGMG-XXDRFOHYSA-N |
| Mol Weight | 432.6 g/mol |
| Molecular Formula | C26H40O5 |
| Exact Mass | 432.287574 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4grObM2CwbL |
|---|---|
| Name | 2Alpha-angeloyloxy-3alpha-hydroxy-(13Z)-13,14-didehydro-DELTA8(17)-cativin acid methyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 432.287574383 u |
| Formula | C26H40O5 |
| InChI | InChI=1S/C26H40O5/c1-9-17(3)24(29)31-20-15-26(7)19(12-10-16(2)14-22(27)30-8)18(4)11-13-21(26)25(5,6)23(20)28/h9,11,14,19-21,23,28H,10,12-13,15H2,1-8H3/b16-14-,17-9-/t19-,20+,21-,23+,26+/m0/s1 |
| InChIKey | JHAIDGQCKTVGMG-XXDRFOHYSA-N |
| Molecular Weight | 432.601 g/mol |
| SMILES | C(\C(=C/C(OC)=O)C)C[C@@]1([C@@]2([C@@](CC=C1C)(C([C@@]([C@@](C2)(OC(\C(=C/C)C)=O)[H])(O)[H])(C)C)[H])C)[H] |